ChemSpider 2D Image | (4-Phenoxy-phenyl)-piperidin-1-yl-diazene | C17H19N3O

(4-Phenoxy-phenyl)-piperidin-1-yl-diazene

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID699778

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-Phenoxy-phenyl)-piperidin-1-yl-diazene
1-[(E)-(4-Phenoxyphenyl)diazenyl]piperidin [German] [ACD/IUPAC Name]
1-[(E)-(4-Phenoxyphenyl)diazenyl]piperidine [ACD/IUPAC Name]
1-[(E)-(4-Phénoxyphényl)diazényl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(E)-2-(4-phenoxyphenyl)diazenyl]- [ACD/Index Name]
(E)-1-((4-phenoxyphenyl)diazenyl)piperidine
1-[(E)-2-(4-PHENOXYPHENYL)DIAZEN-1-YL]PIPERIDINE
282108-81-0 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00608494 [DBID]
ZINC04725850 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 402.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.2±29.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1291.79
    ACD/KOC (pH 5.5): 5869.02
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1292.02
    ACD/KOC (pH 7.4): 5870.11
    Polar Surface Area: 37 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 247.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1686
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.239 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.9552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2429
   Biowin6 (MITI Non-Linear Model):   0.1181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2267
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 12.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4774 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.712E+004
      Log Koc:  4.234 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.116E+004  hours   (3382 days)
    Half-Life from Model Lake : 8.856E+005  hours   (3.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0401          7.9          1000       
   Water     4.21            900          1000       
   Soil      48.4            1.8e+003     1000       
   Sediment  47.3            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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